6Z25

Acylenzyme complex of ceftazidime bound to deacylation mutant KPC-4 (E166Q)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.81001
Spacegroup name	P 21 21 2
Unit cell lengths	60.230, 77.265, 55.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.741 - 1.240
R-factor	0.1453
Rwork	0.144
R-free	0.17040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qwe
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.740	1.260
High resolution limit [Å]	1.240	1.240
Rmerge	0.131	2.827
Rmeas	0.141	3.040
Rpim	0.038	1.114
Number of reflections	73167	3483
<I/σ(I)>	9.4	1
Completeness [%]	96.8	97
Redundancy	13.8
CC(1/2)	0.999	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	1.8 M ammonium sulphate, 5% ethanol